N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine

C27H28ClFN8O — CID 44528884

IUPACN'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C27H28ClFN8O/c1-30-10-11-32-27-31-9-7-25(36-27)37-12-8-23-21(15-37)26(34-17-33-23)35-20-5-6-24(22(28)14-20)38-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17,30H,8,10-12,15-16H2,1H3,(H,31,32,36)(H,33,34,35)
InChIKeyDBRLGVDJRWDQCR-UHFFFAOYSA-N
MW535.03 g/mol
LogP4.58
Rot. Bonds10

About N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine

N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine (PubChem CID 44528884) has the molecular formula C27H28ClFN8O and a molecular weight of 535.03 g/mol. Its IUPAC name is N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine
PubChem CID44528884
Molecular FormulaC27H28ClFN8O
Molecular Weight535.03 g/mol
Exact Mass534.21
IUPAC NameN'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C27H28ClFN8O/c1-30-10-11-32-27-31-9-7-25(36-27)37-12-8-23-21(15-37)26(34-17-33-23)35-20-5-6-24(22(28)14-20)38-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17,30H,8,10-12,15-16H2,1H3,(H,31,32,36)(H,33,34,35)
InChIKeyDBRLGVDJRWDQCR-UHFFFAOYSA-N
XLogP4.58
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine (CID 44528884) is N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine is CNCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1.
What is the InChIKey of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is DBRLGVDJRWDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O/c1-30-10-11-32-27-31-9-7-25(36-27)37-12-8-23-21(15-37)26(34-17-33-23)35-20-5-6-24(22(28)14-20)38-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17,30H,8,10-12,15-16H2,1H3,(H,31,32,36)(H,33,34,35).
What are the key properties of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 535.03 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 44528884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).